benzyl 4-(4-bromo-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C19H17BrFNO2 — CID 170071698

IUPACbenzyl 4-(4-bromo-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC=C(c2ccc(Br)cc2F)CC1
InChIInChI=1S/C19H17BrFNO2/c20-16-6-7-17(18(21)12-16)15-8-10-22(11-9-15)19(23)24-13-14-4-2-1-3-5-14/h1-8,12H,9-11,13H2
InChIKeyCLEQYMMZYAKCLH-UHFFFAOYSA-N
MW390.25 g/mol
LogP5.01
Rot. Bonds3

About benzyl 4-(4-bromo-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 4-(4-bromo-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 170071698) has the molecular formula C19H17BrFNO2 and a molecular weight of 390.25 g/mol. Its IUPAC name is benzyl 4-(4-bromo-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-bromo-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID170071698
Molecular FormulaC19H17BrFNO2
Molecular Weight390.25 g/mol
Exact Mass389.04
IUPAC Namebenzyl 4-(4-bromo-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC=C(c2ccc(Br)cc2F)CC1
InChIInChI=1S/C19H17BrFNO2/c20-16-6-7-17(18(21)12-16)15-8-10-22(11-9-15)19(23)24-13-14-4-2-1-3-5-14/h1-8,12H,9-11,13H2
InChIKeyCLEQYMMZYAKCLH-UHFFFAOYSA-N
XLogP5.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.25
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-bromo-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-(4-bromo-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 170071698) is benzyl 4-(4-bromo-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-(4-bromo-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-(4-bromo-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is O=C(OCc1ccccc1)N1CC=C(c2ccc(Br)cc2F)CC1.
What is the InChIKey of benzyl 4-(4-bromo-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CLEQYMMZYAKCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFNO2/c20-16-6-7-17(18(21)12-16)15-8-10-22(11-9-15)19(23)24-13-14-4-2-1-3-5-14/h1-8,12H,9-11,13H2.
What are the key properties of benzyl 4-(4-bromo-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 4-(4-bromo-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 390.25 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-bromo-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 170071698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).